7-methyl-2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)anthracene-1,4-diol

C27H19O4P — CID 59523801

IUPAC7-methyl-2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)anthracene-1,4-diol
SMILESCc1ccc2cc3c(O)cc(P4(=O)Oc5ccccc5-c5ccccc54)c(O)c3cc2c1
InChIInChI=1S/C27H19O4P/c1-16-10-11-17-13-21-22(14-18(17)12-16)27(29)26(15-23(21)28)32(30)25-9-5-3-7-20(25)19-6-2-4-8-24(19)31-32/h2-15,28-29H,1H3
InChIKeyPURKRGZWUDZNHH-UHFFFAOYSA-N
MW438.42 g/mol
LogP6.00
Rot. Bonds1

About 7-methyl-2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)anthracene-1,4-diol

7-methyl-2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)anthracene-1,4-diol (PubChem CID 59523801) has the molecular formula C27H19O4P and a molecular weight of 438.42 g/mol. Its IUPAC name is 7-methyl-2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)anthracene-1,4-diol.

Molecular Properties

Compound Name7-methyl-2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)anthracene-1,4-diol
PubChem CID59523801
Molecular FormulaC27H19O4P
Molecular Weight438.42 g/mol
Exact Mass438.10
IUPAC Name7-methyl-2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)anthracene-1,4-diol
SMILESCc1ccc2cc3c(O)cc(P4(=O)Oc5ccccc5-c5ccccc54)c(O)c3cc2c1
InChIInChI=1S/C27H19O4P/c1-16-10-11-17-13-21-22(14-18(17)12-16)27(29)26(15-23(21)28)32(30)25-9-5-3-7-20(25)19-6-2-4-8-24(19)31-32/h2-15,28-29H,1H3
InChIKeyPURKRGZWUDZNHH-UHFFFAOYSA-N
XLogP6.00
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.42
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

6-hydroxy-9-methylbenzo[c][1,2]benzoxaphosphinine 6-oxide
CID 139761151
(2,4-dimethylphenyl)-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methanone
CID 14366282
4-[[4-[4-[[4-[4-[2-[4-[3,5-dimethyl-4-[[4-[4-[[4-methyl-2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]methyl]phenyl]phenyl]methoxy]phenoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]-2,6-dimethylphenoxy]methyl]phenyl]phenyl]methoxy]-2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenol
CID 126731339
6-ethyl-2,4-dimethyl-3-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenol
CID 59078187
2-diphenylphosphoryl-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)benzene-1,4-diol
CID 102496741
6-[(4-methylphenyl)methyl]benzo[c][2,1]benzoxaphosphinine 6-oxide
CID 23594102
2-(5-oxobenzo[b]phosphindol-5-yl)phenol
CID 121248397
[3-[hydroxy-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]naphthalen-2-yl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methanol
CID 126498091
6-[4-(bromomethyl)-2,5-dimethoxyphenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide
CID 59523869
6-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)sulfonylbenzo[c][2,1]benzoxaphosphinine 6-oxide
CID 155351564
ethane;2-[1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]phenol
CID 159602454
cobalt;6-(3-methoxy-4-methylbenzene-6-id-1-yl)benzo[c][2,1]benzoxaphosphinine 6-oxide
CID 145489676

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)anthracene-1,4-diol?
The IUPAC name of 7-methyl-2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)anthracene-1,4-diol (CID 59523801) is 7-methyl-2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)anthracene-1,4-diol.
What is the SMILES notation for 7-methyl-2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)anthracene-1,4-diol?
The canonical SMILES for 7-methyl-2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)anthracene-1,4-diol is Cc1ccc2cc3c(O)cc(P4(=O)Oc5ccccc5-c5ccccc54)c(O)c3cc2c1.
What is the InChIKey of 7-methyl-2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)anthracene-1,4-diol?
The InChIKey is PURKRGZWUDZNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19O4P/c1-16-10-11-17-13-21-22(14-18(17)12-16)27(29)26(15-23(21)28)32(30)25-9-5-3-7-20(25)19-6-2-4-8-24(19)31-32/h2-15,28-29H,1H3.
What are the key properties of 7-methyl-2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)anthracene-1,4-diol?
7-methyl-2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)anthracene-1,4-diol has a molecular weight of 438.42 g/mol, XLogP of 6.00, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)anthracene-1,4-diol is sourced from PubChem (CID 59523801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).